(2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol

C24H32FN5O3 — CID 122585058

IUPAC(2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol
SMILESCCCC[C@@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12)[C@H](C)O
InChIInChI=1S/C24H32FN5O3/c1-6-7-10-24(3,15(2)31)30-22-21-19(11-17(25)14-26-21)28-23(29-22)27-13-16-8-9-18(32-4)12-20(16)33-5/h8-9,11-12,14-15,31H,6-7,10,13H2,1-5H3,(H2,27,28,29,30)/t15-,24+/m0/s1
InChIKeyPYNFXLMYOIZNTR-IZHWHUGBSA-N
MW457.55 g/mol
LogP4.53
Rot. Bonds11

About (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol

(2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol (PubChem CID 122585058) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol
PubChem CID122585058
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC Name(2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol
SMILESCCCC[C@@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12)[C@H](C)O
InChIInChI=1S/C24H32FN5O3/c1-6-7-10-24(3,15(2)31)30-22-21-19(11-17(25)14-26-21)28-23(29-22)27-13-16-8-9-18(32-4)12-20(16)33-5/h8-9,11-12,14-15,31H,6-7,10,13H2,1-5H3,(H2,27,28,29,30)/t15-,24+/m0/s1
InChIKeyPYNFXLMYOIZNTR-IZHWHUGBSA-N
XLogP4.53
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol?
The IUPAC name of (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol (CID 122585058) is (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol.
What is the SMILES notation for (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol?
The canonical SMILES for (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol is CCCC[C@@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12)[C@H](C)O.
What is the InChIKey of (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol?
The InChIKey is PYNFXLMYOIZNTR-IZHWHUGBSA-N. The full InChI is InChI=1S/C24H32FN5O3/c1-6-7-10-24(3,15(2)31)30-22-21-19(11-17(25)14-26-21)28-23(29-22)27-13-16-8-9-18(32-4)12-20(16)33-5/h8-9,11-12,14-15,31H,6-7,10,13H2,1-5H3,(H2,27,28,29,30)/t15-,24+/m0/s1.
What are the key properties of (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol?
(2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol has a molecular weight of 457.55 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-3-methylheptan-2-ol is sourced from PubChem (CID 122585058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).